CAS RN: 23095-31-0
3,4-DIMETHOXYBENZENESULFONYL CHLORIDE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS23095-31-0
- Purity/Analytical Methods: >99.0%
23095-31-0 / 3,4-dimethoxybenzenesulfonyl chloride
Basic Information
CAS
23095-31-0
Multi CAS
No
Molecular Formula
C8H9ClO4S
Molecular Weight
236.670000
Exact Mass
235.991008
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)Cl)OC
InChI
InChI=1S/C8H9ClO4S/c1-12-7-4-3-6(14(9,10)11)5-8(7)13-2/h3-5H,1-2H3
InChIKey
RSJSYCZYQNJQPY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
52.58
TPSA
52.6
LogP / Solubility
WLOGP
1.63
MLOGP
1.44
XLogP3
2.1
Consensus LogP
1.72
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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